4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole

C12H18BrN5 — CID 113482888

IUPAC4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole
SMILESCCc1cc(Cn2cc(C(Br)CC)nn2)n(C)n1
InChIInChI=1S/C12H18BrN5/c1-4-9-6-10(17(3)15-9)7-18-8-12(14-16-18)11(13)5-2/h6,8,11H,4-5,7H2,1-3H3
InChIKeyRRAPJAHHPPIKMB-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.47
Rot. Bonds5

About 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole

4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole (PubChem CID 113482888) has the molecular formula C12H18BrN5 and a molecular weight of 312.22 g/mol. Its IUPAC name is 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole
PubChem CID113482888
Molecular FormulaC12H18BrN5
Molecular Weight312.22 g/mol
Exact Mass311.07
IUPAC Name4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole
SMILESCCc1cc(Cn2cc(C(Br)CC)nn2)n(C)n1
InChIInChI=1S/C12H18BrN5/c1-4-9-6-10(17(3)15-9)7-18-8-12(14-16-18)11(13)5-2/h6,8,11H,4-5,7H2,1-3H3
InChIKeyRRAPJAHHPPIKMB-UHFFFAOYSA-N
XLogP2.47
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193219
4-(1-bromopropyl)-1-nonyltriazole
CID 113482865
3-[[4-(1-bromopropyl)triazol-1-yl]methyl]-5-methylpyridine
CID 102878747
4-(1-bromopropyl)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]triazole
CID 113482860
4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412254
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734994
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 116626760
1-chloro-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-N-methylpropan-2-amine
CID 104555024
1-(3-ethyl-1-methylpyrazol-5-yl)-3-methylbutan-1-amine
CID 105083062
1-[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 66402333
5-[3-bromo-2-(4-methylphenyl)propyl]-3-ethyl-1-methylpyrazole
CID 79437173

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole?
The IUPAC name of 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole (CID 113482888) is 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole.
What is the SMILES notation for 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole?
The canonical SMILES for 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole is CCc1cc(Cn2cc(C(Br)CC)nn2)n(C)n1.
What is the InChIKey of 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole?
The InChIKey is RRAPJAHHPPIKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5/c1-4-9-6-10(17(3)15-9)7-18-8-12(14-16-18)11(13)5-2/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole?
4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole has a molecular weight of 312.22 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]triazole is sourced from PubChem (CID 113482888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).